1-[4-({[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 517503
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(ncc1)C)c1ccc(CNC2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H24N4O/c1-14-19-9-12-22(14)18-5-3-16(4-6-18)13-20-17-7-10-21(11-8-17)15(2)23/h3-6,9,12,17,20H,7-8,10-11,13H2,1-2H3
• InChIKey: MLCKETVQHOIZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[4-(2-methylimidazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]ethanone
• 别名: 1-acetyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4821758
• LogD (pH = 7.4): -1.8376979
• Log P: 0.67152435
• 摩尔折射率: 101.4174 cm^3
• 极化性: 35.920986 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4